Information card for entry 7061706

Structure parameters

• Formula: C46 H44 B Br2 F2 Mn N4 O2
• Calculated formula: C46 H44 B Br2 F2 Mn N4 O2
• SMILES: [Mn]12345Oc6c(cc(Br)cc6F)C=[N]2CCC[NH]4CC[NH]5CCC[N]3=Cc2cc(Br)cc(F)c2O1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The effect of fluorine substituents on the crystal structure and spin crossover behavior of the cation [MnIII(3,5-diHal-sal2323)]+ complex family with BPh4 anions
• Authors of publication: Tiunova, A. V.; Kazakova, A. V.; Korchagin, D. V.; Shilov, G. V.; Zakharov, K. V.; Vasiliev, A. N.; Yagubskii, E. B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 35
• Pages of publication: 16880 - 16888
• a: 14.2242 ± 0.0005 Å
• b: 22.6477 ± 0.0007 Å
• c: 14.5139 ± 0.0006 Å
• α: 90°
• β: 117.877 ± 0.005°
• γ: 90°
• Cell volume: 4133 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No